data_A1B5A
# 
_chem_comp.id                                    A1B5A 
_chem_comp.name                                  "(3S)-1-{[4-(methylsulfanyl)pyrimidin-5-yl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_chem_comp.pdbx_modified_date                    2025-03-28 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        294.373 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B5A 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7I6U 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1B5A N1  N1  N 0 1 Y N N N N N 28.462 10.181 6.949  4.247  -1.818 -0.854 N1  A1B5A 1  
A1B5A N3  N2  N 0 1 N N N N N N 23.836 13.714 15.071 -4.393 0.857  -2.255 N3  A1B5A 2  
A1B5A C4  C1  C 0 1 Y N N N N N 26.699 11.198 8.228  2.407  -0.885 0.240  C4  A1B5A 3  
A1B5A C5  C2  C 0 1 N N N N N N 25.959 12.453 8.635  1.078  -1.035 0.935  C5  A1B5A 4  
A1B5A C6  C3  C 0 1 N N N N N N 26.134 12.785 10.106 -0.035 -0.820 -0.058 C6  A1B5A 5  
A1B5A C7  C4  C 0 1 N N N N N N 24.382 14.534 9.807  -1.650 -1.209 1.740  C7  A1B5A 6  
A1B5A C8  C5  C 0 1 N N N N N N 23.017 14.497 10.456 -2.599 -0.128 2.268  C8  A1B5A 7  
A1B5A C10 C6  C 0 1 N N S N N N 24.122 14.091 12.702 -3.356 0.377  -0.061 C10 A1B5A 8  
A1B5A O1  O1  O 0 1 N N N N N N 24.712 15.672 14.409 -5.668 0.303  -0.526 O1  A1B5A 9  
A1B5A C11 C7  C 0 1 N N N N N N 24.240 14.566 14.140 -4.556 0.510  -0.963 C11 A1B5A 10 
A1B5A C9  C8  C 0 1 N N N N N N 23.115 14.953 11.917 -3.814 -0.026 1.343  C9  A1B5A 11 
A1B5A C12 C9  C 0 1 N N N N N N 25.486 14.183 12.006 -2.416 -0.698 -0.615 C12 A1B5A 12 
A1B5A N2  N3  N 0 1 N N N N N N 25.369 13.784 10.601 -1.319 -0.906 0.341  N2  A1B5A 13 
A1B5A O   O2  O 0 1 N N N N N N 26.971 12.216 10.787 0.225  -0.568 -1.216 O   A1B5A 14 
A1B5A C1  C10 C 0 1 Y N N N N N 26.325 9.885  8.598  2.989  0.375  0.073  C1  A1B5A 15 
A1B5A S   S1  S 0 1 N N N N N N 24.898 9.704  9.600  2.182  1.821  0.673  S   A1B5A 16 
A1B5A C   C11 C 0 1 N N N N N N 24.760 7.911  9.753  3.383  3.081  0.175  C   A1B5A 17 
A1B5A C3  C12 C 0 1 Y N N N N N 27.793 11.251 7.380  3.079  -1.987 -0.248 C3  A1B5A 18 
A1B5A C2  C13 C 0 1 Y N N N N N 28.020 9.018  7.397  4.770  -0.617 -0.996 C2  A1B5A 19 
A1B5A N   N4  N 0 1 Y N N N N N 26.981 8.799  8.205  4.163  0.463  -0.547 N   A1B5A 20 
A1B5A H14 H1  H 0 1 N N N N N N 23.908 13.959 16.038 -3.503 1.022  -2.604 H14 A1B5A 21 
A1B5A H15 H2  H 0 1 N N N N N N 23.459 12.826 14.807 -5.165 0.943  -2.835 H15 A1B5A 22 
A1B5A H6  H3  H 0 1 N N N N N N 26.338 13.295 8.037  1.000  -2.037 1.356  H6  A1B5A 23 
A1B5A H7  H4  H 0 1 N N N N N N 24.887 12.311 8.431  1.000  -0.298 1.734  H7  A1B5A 24 
A1B5A H8  H5  H 0 1 N N N N N N 24.711 15.580 9.722  -0.738 -1.218 2.337  H8  A1B5A 25 
A1B5A H9  H6  H 0 1 N N N N N N 24.315 14.088 8.804  -2.136 -2.183 1.800  H9  A1B5A 26 
A1B5A H10 H7  H 0 1 N N N N N N 22.337 15.167 9.911  -2.928 -0.393 3.273  H10 A1B5A 27 
A1B5A H11 H8  H 0 1 N N N N N N 22.625 13.470 10.421 -2.080 0.830  2.295  H11 A1B5A 28 
A1B5A H   H9  H 0 1 N N N N N N 23.783 13.045 12.692 -2.830 1.331  -0.012 H   A1B5A 29 
A1B5A H12 H10 H 0 1 N N N N N N 23.443 16.003 11.944 -4.318 -0.991 1.297  H12 A1B5A 30 
A1B5A H13 H11 H 0 1 N N N N N N 22.125 14.866 12.387 -4.502 0.726  1.730  H13 A1B5A 31 
A1B5A H16 H12 H 0 1 N N N N N N 25.851 15.219 12.060 -2.965 -1.629 -0.749 H16 A1B5A 32 
A1B5A H17 H13 H 0 1 N N N N N N 26.198 13.516 12.514 -2.011 -0.371 -1.573 H17 A1B5A 33 
A1B5A H1  H14 H 0 1 N N N N N N 23.885 7.662  10.372 3.505  3.059  -0.908 H1  A1B5A 34 
A1B5A H3  H15 H 0 1 N N N N N N 24.641 7.466  8.754  3.026  4.064  0.480  H3  A1B5A 35 
A1B5A H2  H16 H 0 1 N N N N N N 25.669 7.512  10.226 4.341  2.878  0.653  H2  A1B5A 36 
A1B5A H5  H17 H 0 1 N N N N N N 28.126 12.223 7.046  2.660  -2.976 -0.137 H5  A1B5A 37 
A1B5A H4  H18 H 0 1 N N N N N N 28.563 8.143  7.071  5.722  -0.515 -1.495 H4  A1B5A 38 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1B5A C   S   SING N N 1  
A1B5A S   C1  SING N N 2  
A1B5A C1  N   DOUB Y N 3  
A1B5A N   C2  SING Y N 4  
A1B5A C2  N1  DOUB Y N 5  
A1B5A N1  C3  SING Y N 6  
A1B5A C3  C4  DOUB Y N 7  
A1B5A C1  C4  SING Y N 8  
A1B5A C4  C5  SING N N 9  
A1B5A C5  C6  SING N N 10 
A1B5A O   C6  DOUB N N 11 
A1B5A C6  N2  SING N N 12 
A1B5A N2  C7  SING N N 13 
A1B5A C7  C8  SING N N 14 
A1B5A C8  C9  SING N N 15 
A1B5A C9  C10 SING N N 16 
A1B5A C10 C11 SING N N 17 
A1B5A N3  C11 SING N N 18 
A1B5A C11 O1  DOUB N N 19 
A1B5A C12 C10 SING N N 20 
A1B5A N2  C12 SING N N 21 
A1B5A N3  H14 SING N N 22 
A1B5A N3  H15 SING N N 23 
A1B5A C5  H6  SING N N 24 
A1B5A C5  H7  SING N N 25 
A1B5A C7  H8  SING N N 26 
A1B5A C7  H9  SING N N 27 
A1B5A C8  H10 SING N N 28 
A1B5A C8  H11 SING N N 29 
A1B5A C10 H   SING N N 30 
A1B5A C9  H12 SING N N 31 
A1B5A C9  H13 SING N N 32 
A1B5A C12 H16 SING N N 33 
A1B5A C12 H17 SING N N 34 
A1B5A C   H1  SING N N 35 
A1B5A C   H3  SING N N 36 
A1B5A C   H2  SING N N 37 
A1B5A C3  H5  SING N N 38 
A1B5A C2  H4  SING N N 39 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1B5A SMILES           ACDLabs              14.52   "O=C(Cc1cncnc1SC)N1CCCC(C1)C(N)=O"                                                                                        
A1B5A InChI            InChI                1.06    "InChI=1S/C13H18N4O2S/c1-20-13-10(6-15-8-16-13)5-11(18)17-4-2-3-9(7-17)12(14)19/h6,8-9H,2-5,7H2,1H3,(H2,14,19)/t9-/m0/s1" 
A1B5A InChIKey         InChI                1.06    VHSVZDNSBFAAEB-VIFPVBQESA-N                                                                                               
A1B5A SMILES_CANONICAL CACTVS               3.385   "CSc1ncncc1CC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                   
A1B5A SMILES           CACTVS               3.385   "CSc1ncncc1CC(=O)N2CCC[CH](C2)C(N)=O"                                                                                     
A1B5A SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1c(cncn1)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                 
A1B5A SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1c(cncn1)CC(=O)N2CCCC(C2)C(=O)N"                                                                                      
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1B5A "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[4-(methylsulfanyl)pyrimidin-5-yl]acetyl}piperidine-3-carboxamide"      
A1B5A "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(4-methylsulfanylpyrimidin-5-yl)ethanoyl]piperidine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B5A "Create component" 2025-03-24 RCSB 
A1B5A "Initial release"  2025-04-02 RCSB 
# 
